Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
77|3425-46-5|N/A|N/A|N/A|N/A|N/A
1|33398-01-5|N/A|3.67|2.18|1.64|2.50
2|33399-00-7|4.28|3.90|4.39|3.66|3.98
3|334-48-5|N/A|1.40|1.41|1.33|1.38
4|334-56-5|4.51|4.39|N/A|1.59|2.99
5|33401-94-4|3.08|3.08|2.09|3.11|2.76
6|33402-03-8|2.84|2.75|1.92|2.48|2.38
7|33419-42-0|2.52|2.99|2.85|3.48|3.11
8|33433-85-1|3.48|2.14|2.86|3.25|2.75
9|33439-45-1|2.97|2.93|2.83|2.78|2.85
10|3344-12-5|3.47|3.36|2.88|3.24|3.16
11|33453-19-9|2.19|2.35|1.98|2.12|2.15
12|33467-73-1|N/A|N/A|N/A|1.45|N/A
13|33467-74-2|N/A|1.67|1.17|1.39|1.41
14|3347-22-6|2.67|2.74|2.68|2.71|2.71
15|3347-30-6|1.82|2.71|3.34|3.81|3.29
16|3347-62-4|1.94|2.86|2.01|2.06|2.31
17|33494-80-3|N/A|1.07|1.62|3.39|2.02
18|33494-81-4|N/A|1.07|1.62|3.39|2.02
19|335-76-2|3.96|3.15|2.89|2.92|2.98
20|3351-05-1|N/A|N/A|2.71|1.74|2.22
21|335104-84-2|N/A|N/A|3.53|2.71|3.12
22|335153-21-4|N/A|2.08|2.06|2.05|2.06
23|3352-87-2|N/A|1.92|1.64|1.35|1.64
24|33545-23-2|1.25|1.39|1.77|1.70|1.62
25|33564-30-6|N/A|4.53|1.87|1.88|2.76
26|33564-31-7|N/A|3.73|3.70|3.31|3.58
27|33629-47-9|2.07|2.15|2.63|3.31|2.70
28|3366-61-8|2.14|2.43|2.20|2.36|2.33
29|33665-90-6|N/A|2.45|2.12|2.08|2.22
30|33671-46-4|2.34|2.30|2.17|2.26|2.24
31|3369-52-6|N/A|2.79|1.91|3.19|2.63
32|33693-04-8|2.72|2.63|2.24|2.52|2.46
33|33704-61-9|N/A|2.34|1.90|2.04|2.09
34|33755-46-3|N/A|3.28|3.27|2.50|3.02
35|33765-68-3|1.40|2.36|2.29|2.20|2.29
36|33765-80-9|N/A|2.37|1.92|2.01|2.10
37|338-65-8|N/A|2.56|1.51|2.81|2.29
38|3380-34-5|1.89|3.09|2.46|5.57|3.71
39|33813-20-6|2.67|2.63|N/A|2.79|2.71
40|33817-20-8|N/A|1.81|2.34|1.95|2.03
41|3383-96-8|2.67|2.83|4.75|3.56|3.72
42|33841-12-2|4.43|4.29|4.50|2.38|3.72
43|3385-03-3|N/A|3.43|4.53|3.31|3.76
44|3385-21-5|2.47|2.02|2.02|1.93|1.99
45|3385-41-9|N/A|1.28|1.77|1.80|1.61
46|3386-18-3|1.05|1.71|1.98|1.92|1.87
47|339-43-5|1.79|2.13|1.83|2.19|2.05
48|339-44-6|2.00|1.67|1.95|1.75|1.79
49|3391-83-1|N/A|2.21|1.37|1.68|1.75
50|3391-86-4|2.58|2.20|2.59|1.48|2.09
51|3393-59-7|4.66|4.92|5.45|5.23|5.20
52|3393-60-0|4.52|4.77|4.87|4.82|4.82
53|3395-91-3|2.02|2.13|1.90|2.59|2.21
54|33955-44-1|N/A|0.89|1.92|2.01|1.61
55|33956-49-9|N/A|1.63|1.42|1.41|1.49
56|33956-61-5|N/A|N/A|3.42|1.95|2.69
57|3398-69-4|1.91|2.02|2.30|2.75|2.36
58|3401-80-7|2.12|2.60|2.01|2.27|2.29
59|34014-18-1|2.55|2.33|1.99|1.99|2.10
60|34042-85-8|N/A|N/A|3.15|4.24|3.69
61|3407-42-9|N/A|2.19|1.66|1.32|1.72
62|341-69-5|N/A|2.47|2.34|2.91|2.57
63|34123-59-6|2.05|2.85|1.45|3.37|2.56
64|34131-99-2|1.67|2.01|1.21|2.33|1.85
65|34140-59-5|N/A|3.09|3.13|2.78|3.00
66|34148-01-1|3.83|3.35|2.94|3.20|3.16
67|3415-57-4|N/A|2.18|1.98|2.49|2.22
68|3415-60-9|N/A|2.08|2.02|2.52|2.21
69|3416-26-0|N/A|2.57|3.29|3.08|2.98
70|34161-23-4|N/A|2.34|2.80|2.38|2.51
71|34184-82-2|N/A|2.67|2.34|2.60|2.54
72|34202-69-2|2.94|2.48|2.86|1.73|2.36
73|34205-21-5|N/A|2.87|3.78|2.39|3.01
74|34206-40-1|N/A|N/A|1.31|2.57|1.94
75|3424-05-3|1.98|2.08|2.57|3.22|2.62
76|3424-82-6|2.56|2.77|3.40|3.21|3.12
78|3425-61-4|2.08|N/A|2.25|2.21|2.23
79|34256-82-1|2.55|2.45|2.33|2.37|2.38
80|34258-79-2|N/A|2.49|2.29|2.47|2.42
81|3426-43-5|N/A|N/A|2.43|1.89|2.16
82|3426-62-8|2.54|1.93|1.65|2.03|1.87
83|3426-89-9|2.46|2.53|2.37|2.23|2.38
84|34264-24-9|2.36|2.41|2.83|2.67|2.64
85|34268-69-4|N/A|2.26|2.49|2.19|2.32
86|34314-63-1|N/A|N/A|N/A|1.93|N/A
87|34320-82-6|N/A|2.06|2.63|2.40|2.36
88|34335-10-9|1.90|1.69|2.03|1.77|1.83
89|34341-24-7|2.43|2.47|2.76|3.13|2.79
90|3437-84-1|N/A|1.39|1.05|1.28|1.24
91|34375-78-5|N/A|2.17|2.16|2.14|2.16
92|34381-68-5|N/A|2.14|2.12|2.30|2.19
93|3439-67-6|N/A|2.99|2.95|2.85|2.93
94|34396-03-7|N/A|1.38|1.24|1.16|1.26
95|344-07-0|N/A|2.17|1.26|2.20|1.87
96|3441-14-3|N/A|N/A|2.49|1.89|2.19
97|34432-92-3|N/A|2.42|2.72|2.00|2.38
98|34443-04-4|2.24|1.89|1.62|2.41|1.98
99|34443-12-4|N/A|N/A|1.61|1.71|1.66
100|3445-11-2|0.95|1.06|1.70|1.79|1.52
101|34452-51-2|2.91|2.91|2.80|2.84|2.85
102|34454-97-2|N/A|3.46|2.27|3.23|2.98
103|34462-96-9|N/A|N/A|3.62|2.08|2.85
104|34490-93-2|N/A|N/A|2.54|3.96|3.25
105|34491-12-8|3.80|3.73|4.57|4.03|4.11
106|34493-98-6|N/A|1.29|1.67|1.62|1.53
107|345-92-6|N/A|2.01|2.38|1.78|2.06
108|3452-97-9|N/A|1.67|1.80|1.66|1.71
109|34552-82-4|N/A|3.93|3.55|3.06|3.51
110|34552-83-5|3.69|3.44|3.10|2.67|3.07
111|34552-84-6|N/A|2.44|2.39|2.05|2.29
112|3457-61-2|N/A|1.94|2.20|1.60|1.91
113|3457-98-5|N/A|2.32|2.07|2.14|2.17
114|34580-14-8|N/A|3.39|2.42|2.73|2.85
115|34580-64-8|N/A|N/A|2.40|2.93|2.66
116|34580-65-9|N/A|2.24|2.80|2.90|2.64
117|34580-71-7|N/A|3.97|2.56|2.61|3.05
118|34580-73-9|N/A|2.47|2.77|2.93|2.72
119|34580-74-0|N/A|2.50|3.04|2.60|2.72
120|34580-76-2|N/A|2.26|2.45|2.60|2.44
121|34580-77-3|N/A|1.77|2.63|2.35|2.25
122|3459-20-9|N/A|1.98|1.35|1.75|1.69
123|346-18-9|N/A|N/A|N/A|2.15|N/A
124|3460-67-1|N/A|N/A|2.90|2.54|2.72
125|34614-29-4|N/A|2.16|2.29|2.90|2.45
126|34614-30-7|N/A|2.23|2.43|2.62|2.43
127|34643-46-4|2.60|2.75|3.26|3.66|3.22
128|34645-84-6|2.12|2.20|2.78|2.62|2.53
129|34661-75-1|N/A|2.81|3.15|2.72|2.89
130|34681-10-2|3.10|3.91|5.21|4.55|4.56
131|34681-23-7|2.69|2.96|3.86|2.64|3.15
132|34687-46-2|N/A|1.56|1.80|1.67|1.68
133|3470-17-5|N/A|2.18|2.56|2.30|2.34
134|3470-98-2|N/A|2.22|1.46|1.66|1.78
135|34708-08-2|N/A|N/A|2.87|2.20|2.54
136|3473-11-8|N/A|N/A|3.19|2.10|2.65
137|3475-63-6|2.74|2.72|2.01|2.50|2.41
138|3476-88-8|N/A|2.91|2.25|3.01|2.72
139|3478-94-2|2.12|2.60|2.83|2.17|2.53
140|348-57-2|N/A|2.30|1.69|2.59|2.19
141|34839-70-8|2.21|2.28|2.26|2.72|2.42
142|3485-14-1|1.83|1.73|1.43|1.81|1.66
143|34885-03-5|N/A|2.02|2.19|1.78|2.00
144|34893-92-0|N/A|1.98|2.00|2.35|2.11
145|34911-55-2|N/A|2.12|2.58|2.56|2.42
146|34929-03-8|2.35|2.24|1.77|2.15|2.05
147|34929-08-3|2.64|1.57|2.74|2.00|2.10
148|34935-15-4|N/A|1.93|2.57|1.76|2.09
149|3495-42-9|1.62|1.78|3.11|2.58|2.49
150|34973-08-5|N/A|N/A|3.55|2.81|3.18
151|350-57-2|1.59|1.63|2.80|3.60|2.68
152|35035-05-3|N/A|2.76|2.28|2.47|2.50
153|35037-73-1|N/A|N/A|1.99|1.96|1.98
154|35041-16-8|N/A|2.11|1.78|2.54|2.14
155|35044-59-8|N/A|2.01|2.44|1.62|2.02
156|3507-99-1|N/A|1.41|1.22|1.29|1.31
157|35077-00-0|N/A|1.53|1.07|1.24|1.28
158|3508-98-3|N/A|1.87|2.19|2.45|2.17
159|351-05-3|3.90|3.97|2.97|3.17|3.37
160|35115-50-5|N/A|N/A|3.50|2.42|2.96
161|351197-46-1|N/A|4.45|1.45|3.90|3.27
162|35130-97-3|N/A|2.24|1.74|2.85|2.28
163|35144-55-9|2.53|2.52|2.37|2.57|2.49
164|35160-17-9|3.66|3.55|2.93|2.91|3.13
165|3518-65-8|2.60|2.63|2.86|2.96|2.82
166|352-93-2|N/A|1.62|1.85|1.41|1.63
167|3520-72-7|N/A|N/A|2.07|2.14|2.11
168|35212-22-7|N/A|3.31|3.21|3.24|3.25
169|3524-68-3|2.21|N/A|2.26|2.02|2.14
170|35249-69-5|2.43|2.39|1.65|1.68|1.91
171|35250-53-4|2.95|2.63|1.88|2.14|2.22
172|35256-85-0|1.59|1.92|1.83|2.51|2.09
173|35265-04-4|N/A|2.11|2.35|2.05|2.17
174|35322-07-7|2.06|2.13|N/A|2.49|2.31
175|35326-33-1|N/A|1.62|1.26|2.36|1.75
176|35367-38-5|1.83|1.93|2.18|2.52|2.21
177|354-21-2|1.71|1.56|1.71|1.17|1.48
178|35400-43-2|3.70|2.99|4.89|4.44|4.11
179|3543-75-7|N/A|2.34|3.93|3.13|3.14
180|35435-21-3|N/A|1.15|1.07|1.22|1.15
181|3544-35-2|2.65|2.71|2.57|2.40|2.56
182|3544-94-3|1.71|1.79|1.73|2.45|1.99
183|35453-19-1|N/A|N/A|2.23|2.05|2.14
184|35457-80-8|1.93|2.19|2.39|2.30|2.29
185|3547-04-4|2.40|2.37|2.26|2.04|2.22
186|3547-33-9|1.35|1.58|1.68|1.64|1.63
187|355-42-0|N/A|2.68|2.08|2.68|2.48
188|35523-89-8|6.19|6.20|2.20|2.27|3.55
189|35531-88-5|2.39|2.39|2.70|2.04|2.38
190|35543-24-9|N/A|2.03|2.63|3.28|2.65
191|35554-44-0|3.12|2.79|2.19|2.29|2.42
192|35572-78-2|2.15|2.70|2.17|2.54|2.47
193|35575-96-3|2.44|2.38|2.18|2.64|2.40
194|3558-60-9|1.52|2.03|1.97|2.37|2.12
195|356-12-7|4.55|4.49|2.55|2.50|3.18
196|35604-67-2|2.07|2.26|2.19|2.32|2.25
197|35607-66-0|N/A|4.53|1.87|1.88|2.76
198|35619-65-9|2.65|2.85|2.84|2.56|2.75
199|3562-84-3|3.23|3.35|3.38|2.64|3.13
200|3562-99-0|2.16|2.33|2.30|2.59|2.41
201|35627-29-3|2.29|2.31|1.99|2.40|2.23
202|35632-99-6|N/A|N/A|3.01|1.86|2.43
203|3564-27-0|N/A|2.45|1.58|1.56|1.86
204|3566-00-5|3.63|2.27|3.04|3.87|3.06
205|3566-10-7|N/A|N/A|2.50|N/A|N/A
206|3566-76-5|2.94|2.86|2.22|3.85|2.98
207|3567-08-6|2.79|2.38|2.40|2.15|2.31
208|3567-25-7|N/A|N/A|2.49|1.89|2.19
209|3567-26-8|2.45|2.44|2.21|2.26|2.30
210|3567-62-2|N/A|2.11|2.59|2.38|2.36
211|3567-69-9|N/A|1.78|1.72|1.73|1.74
212|3568-24-9|2.83|2.83|2.69|2.89|2.80
213|3568-56-7|N/A|4.73|4.17|3.96|4.29
214|3569-57-1|1.62|1.75|3.58|4.66|3.33
215|3569-78-6|2.07|2.21|2.05|2.15|2.14
216|35691-65-7|2.71|2.64|2.91|2.89|2.81
217|357-56-2|3.74|3.32|3.83|3.41|3.52
218|357-57-3|N/A|4.41|4.37|3.53|4.10
219|3570-61-4|N/A|2.44|2.67|2.36|2.49
220|3570-98-7|1.44|2.14|2.56|1.86|2.19
221|35702-75-1|N/A|1.99|N/A|1.04|1.51
222|3571-74-2|3.16|3.54|2.31|1.90|2.58
223|35711-34-3|2.94|2.88|2.73|3.67|3.10
224|3572-06-3|1.83|1.78|2.15|1.85|1.93
225|3572-41-6|2.11|2.12|2.08|2.37|2.19
226|3576-64-5|N/A|1.92|3.00|1.56|2.16
227|35764-59-1|3.73|2.76|2.58|2.94|2.76
228|3577-01-3|N/A|1.64|1.80|1.62|1.69
229|35783-57-4|2.45|2.22|2.70|2.38|2.44
230|358-21-4|1.10|1.61|1.45|1.86|1.64
231|3581-91-7|2.07|1.99|2.11|1.94|2.01
232|35822-46-9|4.83|5.61|6.06|5.85|5.84
233|3583-63-9|N/A|N/A|2.39|3.31|2.85
234|35869-64-8|N/A|N/A|1.73|3.00|2.36
235|35941-71-0|2.00|2.03|2.61|2.41|2.35
236|3598-37-6|N/A|2.75|3.01|2.89|2.88
237|360-53-2|2.30|2.23|1.74|2.35|2.11
238|36001-88-4|2.99|2.89|2.76|2.92|2.86
239|36014-71-8|4.58|4.53|4.71|4.15|4.46
240|36014-72-9|4.92|4.66|4.16|4.02|4.28
241|36014-99-0|3.23|3.66|3.52|4.34|3.84
242|3604-99-7|1.78|1.84|2.30|2.22|2.12
243|3605-31-0|1.12|1.20|1.86|1.65|1.57
244|36085-73-1|N/A|N/A|2.51|2.73|2.62
245|361-37-5|N/A|3.08|3.43|2.81|3.11
246|3610-27-3|1.27|1.26|1.23|1.22|1.24
247|36105-20-1|2.60|2.18|2.34|2.30|2.27
248|361377-29-9|N/A|N/A|2.35|1.95|2.15
249|3614-30-0|N/A|2.64|3.44|2.40|2.82
250|3615-21-2|4.29|4.52|4.46|4.89|4.63